N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-dimethoxybenzamide

C29H31N7O4 — CID 118579053

About N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-dimethoxybenzamide

N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-dimethoxybenzamide (PubChem CID 118579053) has the molecular formula C29H31N7O4 and a molecular weight of 541.61 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-dimethoxybenzamide
• PubChem CID: 118579053
• Molecular Formula: C29H31N7O4
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.24
• IUPAC Name: N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-dimethoxybenzamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CNC(=O)c4cc(OC)cc(OC)c4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C29H31N7O4/c1-4-24(37)35-11-5-6-21(16-35)36-28-25(27(30)32-17-33-28)26(34-36)19-9-7-18(8-10-19)15-31-29(38)20-12-22(39-2)14-23(13-20)40-3/h4,7-10,12-14,17,21H,1,5-6,11,15-16H2,2-3H3,(H,31,38)(H2,30,32,33)/t21-/m1/s1
• InChIKey: PNCGQWLFUKVSBJ-OAQYLSRUSA-N
• XLogP: 3.37
• TPSA: 137.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-dimethoxybenzamide?

The IUPAC name of N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-dimethoxybenzamide (CID 118579053) is N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-dimethoxybenzamide.

What is the SMILES notation for N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-dimethoxybenzamide?

The canonical SMILES for N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-dimethoxybenzamide is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CNC(=O)c4cc(OC)cc(OC)c4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-dimethoxybenzamide?

The InChIKey is PNCGQWLFUKVSBJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H31N7O4/c1-4-24(37)35-11-5-6-21(16-35)36-28-25(27(30)32-17-33-28)26(34-36)19-9-7-18(8-10-19)15-31-29(38)20-12-22(39-2)14-23(13-20)40-3/h4,7-10,12-14,17,21H,1,5-6,11,15-16H2,2-3H3,(H,31,38)(H2,30,32,33)/t21-/m1/s1.

What are the key properties of N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-dimethoxybenzamide?

N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-dimethoxybenzamide has a molecular weight of 541.61 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 118579053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).